4-[(2-fluorophenyl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase ID: 768946
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(Cc3c(F)cccc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c1-14(2)19-12-18(25-21-23-13-24-27(19)21)20(28)26-9-7-15(8-10-26)11-16-5-3-4-6-17(16)22/h3-6,12-15H,7-11H2,1-2H3
• InChIKey: QLQWTEVKJKUUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC Traditional name: 4-[(2-fluorophenyl)methyl]-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidine
• Synonyms: 5-{[4-(2-fluorobenzyl)piperidin-1-yl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.841911
• LogD (pH = 7.4): 3.8419118
• Log P: 3.8419118
• Molar Refractivity: 117.853 cm^3
• Polarizability: 39.32843 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.97
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4